CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186017_s0 (100591)

Formula C₃₁H₃₂O₇

MW 516.59

InChIKey NYDDZMHXNRKMBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 6.3059

PSA 138.45

MR 148.514

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.03344

PM7_Total_Energy_ev -6306.31559

PM7_Electronic_Energy_ev -64753.22649

PM7_Dipole_Debye 5.91156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 468.51

PM7_COSMO_Volue_cubic_ang 622.03

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.5187339312843284

OPENEYE_Name [2,4-dihydroxy-3-[(~{E})-3-methylbut-1-enyl]phenyl]-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]methanone

SMILES c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)c3ccc(c(c3O)C=CC(C)C)O)c4ccc(cc4O)O)C)O

Canonical_SMILES CC(/C=C/c1c(O)ccc(c1O)C(=O)[C@H]1[C@H](CC(=C[C@H]1c1c(O)cccc1O)C)c1ccc(cc1O)O)C

InChI 1/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3

InChI_3D 1S/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3/b9-7+/t22-,23-,28+/m1/s1

AuxInfo 1/0/N:29,30,28,1,4,5,22,7,21,3,2,6,24,19,8,31,20,13,11,10,9,26,25,14,15,16,17,27,12,18,23,33,34,35,36,37,38,32/E:(1,2)(5,6)(25,26)(34,35)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;s2;;s3;;s7d8;s6d10;s4d12;d5s12;s8d11;d9s10;;d19;s10;w21;s9;s20;s12s19;s11s24;s23s25s26;s20;;;s22s29s30;d23;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;5.1088,1.541,0;4.4918,5.7721,0;;-.8675,1.5027,0;5.9734,1.0385,0;5.1339,6.5388,0;6.4674,5.4287,0;4.2383,1.0384,0;5.1058,-.4642,0;4.8394,4.8288,0;.8675,1.5027,0;6.1199,6.3719,0;5.9763,.0384,0;.8675,.4975,0;0,2.0104,0;5.8289,4.6524,0;4.2323,.0333,0;1.7402,3.1439,0;2.0859,4.0823,0;5.1087,-1.4641,0;4.2442,-1.9667,0;3.3737,1.541,0;3.0704,4.2578,0;2.3856,2.3732,0;3.7158,3.4872,0;3.3767,2.5409,0;1.4439,4.849,0;3.2471,-2.9697,0;5.2471,-2.9637,0;4.2471,-2.9667,0;2.5062,1.0435,0;6.7585,7.1414,0;6.843,-.4603,0;1.7328,-.0038,0;0,3.0104,0;6.1746,3.714,0;2.7168,-.8417,0;-1.3001,.2469,0;5.1095,2.041,0;3.9992,5.8577,0;0,-.5,0;-1.3012,1.7514,0;6.4064,1.2885,0;4.961,7.008,0;6.9604,5.3452,0;1.2476,3.0583,0;5.5425,-1.7129,0;3.8104,-1.718,0;3.5034,4.5078,0;2.899,4.7275,0;2.5543,1.9025,0;4.1496,3.2384,0;3.8692,2.4546,0;1.8272,5.17,0;1.0606,4.5279,0;1.1229,5.2323,0;3.2457,-2.4697,0;3.2486,-3.4696,0;2.7471,-2.9711,0;5.2486,-3.4637,0;5.2456,-2.4637,0;5.7471,-2.9623,0;4.2486,-3.4667,0;7.2514,7.0572,0;6.8438,-.9603,0;1.7321,-.5038,0;-.433,3.2604,0;6.6673,3.6291,0;2.7168,-1.3417,0;

Duplicates ChEBI186017_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.sdf

Formula	C₃₁H₃₂O₇
MW	516.59
InChIKey	NYDDZMHXNRKMBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	6.3059
PSA	138.45
MR	148.514
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.03344
PM7_Total_Energy_ev	-6306.31559
PM7_Electronic_Energy_ev	-64753.22649
PM7_Dipole_Debye	5.91156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	468.51
PM7_COSMO_Volue_cubic_ang	622.03
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.5187339312843284
OPENEYE_Name	[2,4-dihydroxy-3-[(~{E})-3-methylbut-1-enyl]phenyl]-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]methanone
SMILES	c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)c3ccc(c(c3O)C=CC(C)C)O)c4ccc(cc4O)O)C)O
Canonical_SMILES	CC(/C=C/c1c(O)ccc(c1O)C(=O)[C@H]1[C@H](CC(=C[C@H]1c1c(O)cccc1O)C)c1ccc(cc1O)O)C
InChI	1/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3
InChI_3D	1S/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3/b9-7+/t22-,23-,28+/m1/s1
AuxInfo	1/0/N:29,30,28,1,4,5,22,7,21,3,2,6,24,19,8,31,20,13,11,10,9,26,25,14,15,16,17,27,12,18,23,33,34,35,36,37,38,32/E:(1,2)(5,6)(25,26)(34,35)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;s2;;s3;;s7d8;s6d10;s4d12;d5s12;s8d11;d9s10;;d19;s10;w21;s9;s20;s12s19;s11s24;s23s25s26;s20;;;s22s29s30;d23;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;5.1088,1.541,0;4.4918,5.7721,0;;-.8675,1.5027,0;5.9734,1.0385,0;5.1339,6.5388,0;6.4674,5.4287,0;4.2383,1.0384,0;5.1058,-.4642,0;4.8394,4.8288,0;.8675,1.5027,0;6.1199,6.3719,0;5.9763,.0384,0;.8675,.4975,0;0,2.0104,0;5.8289,4.6524,0;4.2323,.0333,0;1.7402,3.1439,0;2.0859,4.0823,0;5.1087,-1.4641,0;4.2442,-1.9667,0;3.3737,1.541,0;3.0704,4.2578,0;2.3856,2.3732,0;3.7158,3.4872,0;3.3767,2.5409,0;1.4439,4.849,0;3.2471,-2.9697,0;5.2471,-2.9637,0;4.2471,-2.9667,0;2.5062,1.0435,0;6.7585,7.1414,0;6.843,-.4603,0;1.7328,-.0038,0;0,3.0104,0;6.1746,3.714,0;2.7168,-.8417,0;-1.3001,.2469,0;5.1095,2.041,0;3.9992,5.8577,0;0,-.5,0;-1.3012,1.7514,0;6.4064,1.2885,0;4.961,7.008,0;6.9604,5.3452,0;1.2476,3.0583,0;5.5425,-1.7129,0;3.8104,-1.718,0;3.5034,4.5078,0;2.899,4.7275,0;2.5543,1.9025,0;4.1496,3.2384,0;3.8692,2.4546,0;1.8272,5.17,0;1.0606,4.5279,0;1.1229,5.2323,0;3.2457,-2.4697,0;3.2486,-3.4696,0;2.7471,-2.9711,0;5.2486,-3.4637,0;5.2456,-2.4637,0;5.7471,-2.9623,0;4.2486,-3.4667,0;7.2514,7.0572,0;6.8438,-.9603,0;1.7321,-.5038,0;-.433,3.2604,0;6.6673,3.6291,0;2.7168,-1.3417,0;
Duplicates	ChEBI186017_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186017_s0.sdf